[(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide

C22H36BrNO2 — CID 24837068

IUPAC[(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide
SMILESCCCCCC[N+](C)(C)C[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C22H36NO2.BrH/c1-4-5-6-12-17-23(2,3)18-20-15-10-11-16-21(20)25-22(24)19-13-8-7-9-14-19;/h7-9,13-14,20-21H,4-6,10-12,15-18H2,1-3H3;1H/q+1;/p-1/t20-,21+;/m0./s1
InChIKeyOUMMLYIYUKXASN-JUDYQFGCSA-M
MW426.44 g/mol
LogP2.06
Rot. Bonds9

About [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide

[(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide (PubChem CID 24837068) has the molecular formula C22H36BrNO2 and a molecular weight of 426.44 g/mol. Its IUPAC name is [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide.

Molecular Properties

Compound Name[(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide
PubChem CID24837068
Molecular FormulaC22H36BrNO2
Molecular Weight426.44 g/mol
Exact Mass425.19
IUPAC Name[(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide
SMILESCCCCCC[N+](C)(C)C[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C22H36NO2.BrH/c1-4-5-6-12-17-23(2,3)18-20-15-10-11-16-21(20)25-22(24)19-13-8-7-9-14-19;/h7-9,13-14,20-21H,4-6,10-12,15-18H2,1-3H3;1H/q+1;/p-1/t20-,21+;/m0./s1
InChIKeyOUMMLYIYUKXASN-JUDYQFGCSA-M
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
(2-ethylcyclohexyl) 4-methylbenzoate
CID 577069
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(3R,4S)-4-propylpiperidin-3-yl] benzoate
CID 10681954
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
CID 162308343
CID 162308343
2-benzoyloxyethyl-dimethyl-(octoxymethyl)azanium chloride
CID 11268752
[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate
CID 24837155
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
(2-ethylcyclohexyl) 2-acetylbenzoate
CID 123724053

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide?
The IUPAC name of [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide (CID 24837068) is [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide.
What is the SMILES notation for [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide?
The canonical SMILES for [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide is CCCCCC[N+](C)(C)C[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1.[Br-].
What is the InChIKey of [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide?
The InChIKey is OUMMLYIYUKXASN-JUDYQFGCSA-M. The full InChI is InChI=1S/C22H36NO2.BrH/c1-4-5-6-12-17-23(2,3)18-20-15-10-11-16-21(20)25-22(24)19-13-8-7-9-14-19;/h7-9,13-14,20-21H,4-6,10-12,15-18H2,1-3H3;1H/q+1;/p-1/t20-,21+;/m0./s1.
What are the key properties of [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide?
[(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide has a molecular weight of 426.44 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-benzoyloxycyclohexyl]methyl-hexyl-dimethylazanium bromide is sourced from PubChem (CID 24837068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).